ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate

C12H23NO4 — CID 101395602

IUPACethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)NCC(OCC)OCC
InChIInChI=1S/C12H23NO4/c1-5-15-11(14)8-10(4)13-9-12(16-6-2)17-7-3/h8,12-13H,5-7,9H2,1-4H3/b10-8-
InChIKeyZZHAEJDXCVNQCB-NTMALXAHSA-N
MW245.32 g/mol
LogP1.44
Rot. Bonds9

About ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate

ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate (PubChem CID 101395602) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate
PubChem CID101395602
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)NCC(OCC)OCC
InChIInChI=1S/C12H23NO4/c1-5-15-11(14)8-10(4)13-9-12(16-6-2)17-7-3/h8,12-13H,5-7,9H2,1-4H3/b10-8-
InChIKeyZZHAEJDXCVNQCB-NTMALXAHSA-N
XLogP1.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate (CID 101395602) is ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate is CCOC(=O)/C=C(/C)NCC(OCC)OCC.
What is the InChIKey of ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate?
The InChIKey is ZZHAEJDXCVNQCB-NTMALXAHSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-15-11(14)8-10(4)13-9-12(16-6-2)17-7-3/h8,12-13H,5-7,9H2,1-4H3/b10-8-.
What are the key properties of ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate?
ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 1.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2,2-diethoxyethylamino)but-2-enoate is sourced from PubChem (CID 101395602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).